1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol

C21H39NO — CID 170193639

IUPAC1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol
SMILESC=C(C)CC[C@@](C)(CCCC)C[C@@]1(C)CCN[C@](C)(C(=C)O)C1
InChIInChI=1S/C21H39NO/c1-8-9-11-19(5,12-10-17(2)3)15-20(6)13-14-22-21(7,16-20)18(4)23/h22-23H,2,4,8-16H2,1,3,5-7H3/t19-,20-,21+/m1/s1
InChIKeyFMTNSBHDESPTAI-NJYVYQBISA-N
MW321.55 g/mol
LogP6.15
Rot. Bonds9

About 1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol

1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol (PubChem CID 170193639) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol.

Molecular Properties

Compound Name1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol
PubChem CID170193639
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol
SMILESC=C(C)CC[C@@](C)(CCCC)C[C@@]1(C)CCN[C@](C)(C(=C)O)C1
InChIInChI=1S/C21H39NO/c1-8-9-11-19(5,12-10-17(2)3)15-20(6)13-14-22-21(7,16-20)18(4)23/h22-23H,2,4,8-16H2,1,3,5-7H3/t19-,20-,21+/m1/s1
InChIKeyFMTNSBHDESPTAI-NJYVYQBISA-N
XLogP6.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol?
The IUPAC name of 1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol (CID 170193639) is 1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol.
What is the SMILES notation for 1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol?
The canonical SMILES for 1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol is C=C(C)CC[C@@](C)(CCCC)C[C@@]1(C)CCN[C@](C)(C(=C)O)C1.
What is the InChIKey of 1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol?
The InChIKey is FMTNSBHDESPTAI-NJYVYQBISA-N. The full InChI is InChI=1S/C21H39NO/c1-8-9-11-19(5,12-10-17(2)3)15-20(6)13-14-22-21(7,16-20)18(4)23/h22-23H,2,4,8-16H2,1,3,5-7H3/t19-,20-,21+/m1/s1.
What are the key properties of 1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol?
1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol has a molecular weight of 321.55 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-[(2R)-2-butyl-2,5-dimethylhex-5-enyl]-2,4-dimethylpiperidin-2-yl]ethenol is sourced from PubChem (CID 170193639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).